All results from a given calculation for (CH₃)₃CC(CH₃)₃ (tetramethylbutane)

Energy calculated at M06-2X/6-311G**

	hartrees
Energy at 0K	-315.619516
Energy at 298.15K
HF Energy	-315.619516
Nuclear repulsion energy	437.758502

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at M06-2X/6-311G**

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A1g	3126	3126	0.00
2	A1g	3064	3064	0.00
3	A1g	1530	1530	0.00
4	A1g	1449	1449	0.00
5	A1g	1298	1298	0.00
6	A1g	661	661	0.00
7	A1g	411	411	0.00
8	A1u	3149	3149	0.00
9	A1u	1519	1519	0.00
10	A1u	309	309	0.00
11	A1u	125i	125i	0.00
12	A2g	3130	3130	0.00
13	A2g	1476	1476	0.00
14	A2g	965	965	0.01
15	A2g	101	101	0.00
16	A2u	3122	3122	112.78
17	A2u	3054	3054	44.07
18	A2u	1525	1525	31.14
19	A2u	1424	1424	31.83
20	A2u	1213	1213	25.99
21	A2u	816	816	3.26
22	A2u	493	493	0.01
23	Eg	3148	3148	0.00
24	Eg	3148	3148	0.00
25	Eg	3114	3114	0.00
25	Eg	3114	3114	0.00
26	Eg	3050	3050	0.00
26	Eg	3050	3050	0.00
27	Eg	1540	1540	0.00
27	Eg	1540	1540	0.00
28	Eg	1490	1490	0.00
28	Eg	1490	1490	0.00
29	Eg	1399	1399	0.00
29	Eg	1399	1399	0.00
30	Eg	1283	1283	0.00
30	Eg	1282	1282	0.00
31	Eg	1067	1067	0.00
31	Eg	1067	1067	0.00
32	Eg	952	952	1.52
32	Eg	952	952	1.57
33	Eg	472	472	0.00
33	Eg	472	472	0.00
34	Eg	420	420	0.00
34	Eg	420	420	0.00
35	Eg	223	223	0.00
35	Eg	223	223	0.00
36	Eu	3141	3141	85.47
36	Eu	3141	3141	85.80
37	Eu	3117	3117	2.80
37	Eu	3117	3117	2.73
38	Eu	3053	3053	32.77
38	Eu	3053	3053	32.95
39	Eu	1517	1517	15.51
39	Eu	1488	1488	1.17
40	Eu	1488	1488	1.16
40	Eu	1409	1409	20.02
41	Eu	1409	1409	20.27
41	Eu	1221	1221	4.71
42	Eu	1221	1221	4.80
42	Eu	1019	1019	0.39
43	Eu	1019	1019	0.42
43	Eu	947	947	0.00
44	Eu	941	941	0.00
44	Eu	941	941	0.00
45	Eu	911	911	0.00
45	Eu	401	401	0.04
46	Eu	401	401	0.05
46	Eu	328	328	0.02
47	Eu	328	328	0.02
47	Eu	234	234	0.01
48	Eu	234	234	0.01
48	Euu	1517	1517	15.43

Unscaled Zero Point Vibrational Energy (zpe) 53807.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 53807.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-311G**

A	B	C
0.07786	0.05540	0.05540

See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/6-311G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.788
C2	0.000	0.000	-0.788
C3	0.000	1.431	1.352
C4	-1.239	-0.715	1.352
C5	1.239	-0.715	1.352
C6	0.000	-1.431	-1.352
C7	-1.239	0.715	-1.352
C8	1.239	0.715	-1.352
H9	0.000	1.389	2.445
H10	-0.886	1.992	1.050
H11	0.886	1.992	1.050
H12	-1.203	-0.694	2.445
H13	-1.282	-1.763	1.050
H14	-2.168	-0.229	1.050
H15	1.203	-0.694	2.445
H16	2.168	-0.229	1.050
H17	1.282	-1.763	1.050
H18	0.000	-1.389	-2.445
H19	-0.886	-1.992	-1.050
H20	0.886	-1.992	-1.050
H21	-1.203	0.694	-2.445
H22	-1.282	1.763	-1.050
H23	-2.168	0.229	-1.050
H24	1.203	0.694	-2.445
H25	2.168	0.229	-1.050
H26	1.282	1.763	-1.050

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26
C1		1.5766	1.5378	1.5378	1.5378	2.5746	2.5746	2.5746	2.1616	2.1960	2.1960	2.1616	2.1960	2.1960	2.1616	2.1960	2.1960	3.5187	2.8517	2.8517	3.5187	2.8517	2.8517	3.5187	2.8517	2.8517
C2	1.5766		2.5746	2.5746	2.5746	1.5378	1.5378	1.5378	3.5187	2.8517	2.8517	3.5187	2.8517	2.8517	3.5187	2.8517	2.8517	2.1616	2.1960	2.1960	2.1616	2.1960	2.1960	2.1616	2.1960	2.1960
C3	1.5378	2.5746		2.4779	2.4779	3.9371	3.0595	3.0595	1.0934	1.0918	1.0918	2.6750	3.4551	2.7472	2.6750	2.7472	3.4551	4.7292	4.2744	4.2744	4.0504	2.7431	3.4519	4.0504	3.4519	2.7431
C4	1.5378	2.5746	2.4779		2.4779	3.0595	3.0595	3.9371	2.6750	2.7472	3.4551	1.0934	1.0918	1.0918	2.6750	3.4551	2.7472	4.0504	2.7431	3.4519	4.0504	3.4519	2.7431	4.7292	4.2744	4.2744
C5	1.5378	2.5746	2.4779	2.4779		3.0595	3.9371	3.0595	2.6750	3.4551	2.7472	2.6750	2.7472	3.4551	1.0934	1.0918	1.0918	4.0504	3.4519	2.7431	4.7292	4.2744	4.2744	4.0504	2.7431	3.4519
C6	2.5746	1.5378	3.9371	3.0595	3.0595		2.4779	2.4779	4.7292	4.2744	4.2744	4.0504	2.7431	3.4519	4.0504	3.4519	2.7431	1.0934	1.0918	1.0918	2.6750	3.4551	2.7472	2.6750	2.7472	3.4551
C7	2.5746	1.5378	3.0595	3.0595	3.9371	2.4779		2.4779	4.0504	2.7431	3.4519	4.0504	3.4519	2.7431	4.7292	4.2744	4.2744	2.6750	2.7472	3.4551	1.0934	1.0918	1.0918	2.6750	3.4551	2.7472
C8	2.5746	1.5378	3.0595	3.9371	3.0595	2.4779	2.4779		4.0504	3.4519	2.7431	4.7292	4.2744	4.2744	4.0504	2.7431	3.4519	2.6750	3.4551	2.7472	2.6750	2.7472	3.4551	1.0934	1.0918	1.0918
H9	2.1616	3.5187	1.0934	2.6750	2.6750	4.7292	4.0504	4.0504		1.7595	1.7595	2.4052	3.6778	3.0437	2.4052	3.0437	3.6778	5.6233	4.9424	4.9424	5.0830	3.7412	4.2730	5.0830	4.2730	3.7412
H10	2.1960	2.8517	1.0918	2.7472	3.4551	4.2744	2.7431	3.4519	1.7595		1.7721	3.0437	3.7765	2.5646	3.6778	3.7765	4.3367	4.9424	4.5038	4.8398	3.7412	2.1487	3.0268	4.2730	4.1045	3.0268
H11	2.1960	2.8517	1.0918	3.4551	2.7472	4.2744	3.4519	2.7431	1.7595	1.7721		3.6778	4.3367	3.7765	3.0437	2.5646	3.7765	4.9424	4.8398	4.5038	4.2730	3.0268	4.1045	3.7412	3.0268	2.1487
H12	2.1616	3.5187	2.6750	1.0934	2.6750	4.0504	4.0504	4.7292	2.4052	3.0437	3.6778		1.7595	1.7595	2.4052	3.6778	3.0437	5.0830	3.7412	4.2730	5.0830	4.2730	3.7412	5.6233	4.9424	4.9424
H13	2.1960	2.8517	3.4551	1.0918	2.7472	2.7431	3.4519	4.2744	3.6778	3.7765	4.3367	1.7595		1.7721	3.0437	3.7765	2.5646	3.7412	2.1487	3.0268	4.2730	4.1045	3.0268	4.9424	4.5038	4.8398
H14	2.1960	2.8517	2.7472	1.0918	3.4551	3.4519	2.7431	4.2744	3.0437	2.5646	3.7765	1.7595	1.7721		3.6778	4.3367	3.7765	4.2730	3.0268	4.1045	3.7412	3.0268	2.1487	4.9424	4.8398	4.5038
H15	2.1616	3.5187	2.6750	2.6750	1.0934	4.0504	4.7292	4.0504	2.4052	3.6778	3.0437	2.4052	3.0437	3.6778		1.7595	1.7595	5.0830	4.2730	3.7412	5.6233	4.9424	4.9424	5.0830	3.7412	4.2730
H16	2.1960	2.8517	2.7472	3.4551	1.0918	3.4519	4.2744	2.7431	3.0437	3.7765	2.5646	3.6778	3.7765	4.3367	1.7595		1.7721	4.2730	4.1045	3.0268	4.9424	4.5038	4.8398	3.7412	2.1487	3.0268
H17	2.1960	2.8517	3.4551	2.7472	1.0918	2.7431	4.2744	3.4519	3.6778	4.3367	3.7765	3.0437	2.5646	3.7765	1.7595	1.7721		3.7412	3.0268	2.1487	4.9424	4.8398	4.5038	4.2730	3.0268	4.1045
H18	3.5187	2.1616	4.7292	4.0504	4.0504	1.0934	2.6750	2.6750	5.6233	4.9424	4.9424	5.0830	3.7412	4.2730	5.0830	4.2730	3.7412		1.7595	1.7595	2.4052	3.6778	3.0437	2.4052	3.0437	3.6778
H19	2.8517	2.1960	4.2744	2.7431	3.4519	1.0918	2.7472	3.4551	4.9424	4.5038	4.8398	3.7412	2.1487	3.0268	4.2730	4.1045	3.0268	1.7595		1.7721	3.0437	3.7765	2.5646	3.6778	3.7765	4.3367
H20	2.8517	2.1960	4.2744	3.4519	2.7431	1.0918	3.4551	2.7472	4.9424	4.8398	4.5038	4.2730	3.0268	4.1045	3.7412	3.0268	2.1487	1.7595	1.7721		3.6778	4.3367	3.7765	3.0437	2.5646	3.7765
H21	3.5187	2.1616	4.0504	4.0504	4.7292	2.6750	1.0934	2.6750	5.0830	3.7412	4.2730	5.0830	4.2730	3.7412	5.6233	4.9424	4.9424	2.4052	3.0437	3.6778		1.7595	1.7595	2.4052	3.6778	3.0437
H22	2.8517	2.1960	2.7431	3.4519	4.2744	3.4551	1.0918	2.7472	3.7412	2.1487	3.0268	4.2730	4.1045	3.0268	4.9424	4.5038	4.8398	3.6778	3.7765	4.3367	1.7595		1.7721	3.0437	3.7765	2.5646
H23	2.8517	2.1960	3.4519	2.7431	4.2744	2.7472	1.0918	3.4551	4.2730	3.0268	4.1045	3.7412	3.0268	2.1487	4.9424	4.8398	4.5038	3.0437	2.5646	3.7765	1.7595	1.7721		3.6778	4.3367	3.7765
H24	3.5187	2.1616	4.0504	4.7292	4.0504	2.6750	2.6750	1.0934	5.0830	4.2730	3.7412	5.6233	4.9424	4.9424	5.0830	3.7412	4.2730	2.4052	3.6778	3.0437	2.4052	3.0437	3.6778		1.7595	1.7595
H25	2.8517	2.1960	3.4519	4.2744	2.7431	2.7472	3.4551	1.0918	4.2730	4.1045	3.0268	4.9424	4.5038	4.8398	3.7412	2.1487	3.0268	3.0437	3.7765	2.5646	3.6778	3.7765	4.3367	1.7595		1.7721
H26	2.8517	2.1960	2.7431	4.2744	3.4519	3.4551	2.7472	1.0918	3.7412	3.0268	2.1487	4.9424	4.8398	4.5038	4.2730	3.0268	4.1045	3.6778	4.3367	3.7765	3.0437	2.5646	3.7765	1.7595	1.7721

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C6	111.514		C1	C2	C7	111.514
C1	C2	C8	111.514		C1	C3	H9	109.312
C1	C3	H10	112.145		C1	C3	H11	112.145
C1	C4	H12	109.312		C1	C4	H13	112.145
C1	C4	H14	112.145		C1	C5	H15	109.312
C1	C5	H16	112.145		C1	C5	H17	112.145
C2	C1	C3	111.514		C2	C1	C4	111.514
C2	C1	C5	111.514		C2	C6	H18	109.312
C2	C6	H19	112.145		C2	C6	H20	112.145
C2	C7	H21	109.312		C2	C7	H22	112.145
C2	C7	H23	112.145		C2	C8	H24	109.312
C2	C8	H25	112.145		C2	C8	H26	112.145
C3	C1	C4	107.354		C3	C1	C5	107.354
C4	C1	C5	107.354		C6	C2	C7	107.354
C6	C2	C8	107.354		C7	C2	C8	107.354
H9	C3	H10	107.255		H9	C3	H11	107.255
H10	C3	H11	108.497		H12	C4	H13	107.255
H12	C4	H14	107.255		H13	C4	H14	108.497
H15	C5	H16	107.255		H15	C5	H17	107.255
H16	C5	H17	108.497		H18	C6	H19	107.255
H18	C6	H20	107.255		H19	C6	H20	108.497
H21	C7	H22	107.255		H21	C7	H23	107.255
H22	C7	H23	108.497		H24	C8	H25	107.255
H24	C8	H26	107.255		H25	C8	H26	108.497

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.227
2	C	-0.227
3	C	-0.344
4	C	-0.344
5	C	-0.344
6	C	-0.344
7	C	-0.344
8	C	-0.344
9	H	0.139
10	H	0.140
11	H	0.140
12	H	0.139
13	H	0.140
14	H	0.140
15	H	0.139
16	H	0.140
17	H	0.140
18	H	0.139
19	H	0.140
20	H	0.140
21	H	0.139
22	H	0.140
23	H	0.140
24	H	0.139
25	H	0.140
26	H	0.140

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -56.207 0.000 0.000 y 0.000 -56.207 0.000 z 0.000 0.000 -55.771

Traceless   x y z x -0.218 0.000 0.000 y 0.000 -0.218 0.000 z 0.000 0.000 0.436

Polar 3z2-r2 0.872 x2-y2 0.000 xy 0.000 xz 0.000 yz 0.000

Polarizabilities
Components of the polarizability tensor.
Units are ų (Angstrom cubed)
Change units.

	x	y	z
x	13.141	0.000	0.000
y	0.000	13.112	-0.014
z	0.000	-0.014	14.223

<r²> (average value of r²) Ų

<r2>	299.684
(<r2>)1/2	17.311